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ASINEX-ZINC04448429

 MMsINC code: MMs00336215
Type: Neutral
Formula: C15H23N5O
SMILES:   O=C(N1CCCC1)C(N1CCN(CC1)c1ncccn1)C
InChI:   InChI=1/C15H23N5O/c1-13(14(21)19-7-2-3-8-19)18-9-11-20(12-10-18)15-16-5-4-6-17-15/h4-6,13H,2-3,7-12H2,1H3/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.383 g/mol  logS: -1.80979  SlogP: 0.6095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470411  Sterimol/B1: 2.19729  Sterimol/B2: 3.0804  Sterimol/B3: 3.67656
  Sterimol/B4: 6.44668  Sterimol/L: 17.2626 
 
 Surface and Volume Properties
  Accessible surface: 542.138  Positive charged surface: 449.154  Negative charged surface: 92.9842  Volume: 289
  Hydrophobic surface: 467.768  Hydrophilic surface: 74.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00336216
ASINEX-ZINC04448429